USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 SER OG : rot -26:sc= -0.837 USER MOD Set 1.2: A 38 MET CE :methyl -127:sc= -0.559 (180deg=-5.37!) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 166:sc= 0.221 (180deg=-0.798) USER MOD Set 2.2: A 17 ASN : amide:sc= 0.528 K(o=0.75,f=-7.4!) USER MOD Single : A 26 ASN : amide:sc= -4.97! C(o=-5!,f=-4.2!) USER MOD Single : A 31 ASN : amide:sc= -3.13! C(o=-3.1!,f=-3.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -130:sc= -3.97! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.743 2.790 3.197 1.00 0.00 N ATOM 176 CA ALA A 13 -5.817 1.767 4.279 1.00 0.00 C ATOM 177 C ALA A 13 -5.178 0.461 3.802 1.00 0.00 C ATOM 178 O ALA A 13 -5.178 0.156 2.626 1.00 0.00 O ATOM 179 CB ALA A 13 -7.282 1.522 4.640 1.00 0.00 C ATOM 0 HA ALA A 13 -5.279 2.126 5.157 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.342 0.774 5.431 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.732 2.453 4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.818 1.164 3.761 1.00 0.00 H new ATOM 185 N ASP A 14 -4.641 -0.316 4.704 1.00 0.00 N ATOM 186 CA ASP A 14 -4.015 -1.604 4.292 1.00 0.00 C ATOM 187 C ASP A 14 -5.109 -2.585 3.869 1.00 0.00 C ATOM 188 O ASP A 14 -6.161 -2.654 4.475 1.00 0.00 O ATOM 189 CB ASP A 14 -3.225 -2.196 5.464 1.00 0.00 C ATOM 190 CG ASP A 14 -2.024 -1.302 5.774 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.457 -0.760 4.840 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.684 -1.186 6.941 1.00 0.00 O ATOM 0 H ASP A 14 -4.609 -0.115 5.704 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.338 -1.425 3.457 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.865 -2.280 6.342 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.888 -3.203 5.217 1.00 0.00 H new ATOM 197 N GLU A 15 -4.872 -3.345 2.836 1.00 0.00 N ATOM 198 CA GLU A 15 -5.906 -4.317 2.384 1.00 0.00 C ATOM 199 C GLU A 15 -6.156 -5.334 3.499 1.00 0.00 C ATOM 200 O GLU A 15 -5.235 -5.842 4.105 1.00 0.00 O ATOM 201 CB GLU A 15 -5.409 -5.053 1.135 1.00 0.00 C ATOM 202 CG GLU A 15 -6.388 -4.850 -0.030 1.00 0.00 C ATOM 203 CD GLU A 15 -6.889 -6.210 -0.519 1.00 0.00 C ATOM 204 OE1 GLU A 15 -6.110 -7.147 -0.509 1.00 0.00 O ATOM 205 OE2 GLU A 15 -8.045 -6.291 -0.896 1.00 0.00 O ATOM 0 H GLU A 15 -4.012 -3.335 2.288 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.828 -3.786 2.149 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.421 -4.685 0.857 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.304 -6.117 1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.229 -4.235 0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.896 -4.318 -0.844 1.00 0.00 H new ATOM 212 N LYS A 16 -7.392 -5.632 3.778 1.00 0.00 N ATOM 213 CA LYS A 16 -7.690 -6.613 4.855 1.00 0.00 C ATOM 214 C LYS A 16 -7.559 -8.036 4.307 1.00 0.00 C ATOM 215 O LYS A 16 -7.391 -8.983 5.048 1.00 0.00 O ATOM 216 CB LYS A 16 -9.115 -6.390 5.364 1.00 0.00 C ATOM 217 CG LYS A 16 -10.116 -6.732 4.262 1.00 0.00 C ATOM 218 CD LYS A 16 -11.522 -6.370 4.737 1.00 0.00 C ATOM 219 CE LYS A 16 -12.559 -6.928 3.758 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.472 -8.416 3.735 1.00 0.00 N ATOM 0 H LYS A 16 -8.208 -5.240 3.308 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.984 -6.477 5.674 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.299 -7.010 6.241 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.242 -5.353 5.675 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.874 -6.185 3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.062 -7.794 4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.695 -6.775 5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.624 -5.287 4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.560 -6.616 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.384 -6.528 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.314 -8.806 3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.620 -8.706 3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.422 -8.776 4.709 1.00 0.00 H new ATOM 234 N ASN A 17 -7.640 -8.196 3.014 1.00 0.00 N ATOM 235 CA ASN A 17 -7.528 -9.561 2.423 1.00 0.00 C ATOM 236 C ASN A 17 -6.080 -9.845 2.002 1.00 0.00 C ATOM 237 O ASN A 17 -5.752 -10.942 1.602 1.00 0.00 O ATOM 238 CB ASN A 17 -8.432 -9.647 1.193 1.00 0.00 C ATOM 239 CG ASN A 17 -9.872 -9.331 1.595 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.440 -9.995 2.439 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.488 -8.329 1.029 1.00 0.00 N ATOM 0 H ASN A 17 -7.779 -7.442 2.342 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.831 -10.297 3.168 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.094 -8.945 0.430 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.376 -10.644 0.756 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.446 -8.103 1.295 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.011 -7.772 0.320 1.00 0.00 H new ATOM 248 N PHE A 18 -5.215 -8.870 2.083 1.00 0.00 N ATOM 249 CA PHE A 18 -3.798 -9.105 1.677 1.00 0.00 C ATOM 250 C PHE A 18 -2.907 -9.128 2.920 1.00 0.00 C ATOM 251 O PHE A 18 -2.954 -8.236 3.743 1.00 0.00 O ATOM 252 CB PHE A 18 -3.342 -7.974 0.751 1.00 0.00 C ATOM 253 CG PHE A 18 -1.968 -8.283 0.209 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.826 -9.024 -0.971 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.832 -7.818 0.883 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.549 -9.302 -1.475 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.443 -8.095 0.378 1.00 0.00 C ATOM 258 CZ PHE A 18 0.586 -8.837 -0.800 1.00 0.00 C ATOM 0 H PHE A 18 -5.425 -7.927 2.410 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.723 -10.060 1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.049 -7.856 -0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.325 -7.030 1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.702 -9.381 -1.493 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.940 -7.246 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.440 -9.875 -2.384 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.319 -7.736 0.898 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.571 -9.051 -1.188 1.00 0.00 H new ATOM 268 N ASP A 19 -2.086 -10.134 3.057 1.00 0.00 N ATOM 269 CA ASP A 19 -1.190 -10.196 4.245 1.00 0.00 C ATOM 270 C ASP A 19 -0.042 -9.204 4.054 1.00 0.00 C ATOM 271 O ASP A 19 1.023 -9.549 3.584 1.00 0.00 O ATOM 272 CB ASP A 19 -0.631 -11.612 4.400 1.00 0.00 C ATOM 273 CG ASP A 19 -1.777 -12.583 4.690 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.782 -12.140 5.222 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.630 -13.752 4.375 1.00 0.00 O ATOM 0 H ASP A 19 -1.998 -10.911 2.402 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.752 -9.939 5.143 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.109 -11.910 3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.098 -11.640 5.210 1.00 0.00 H new ATOM 280 N CYS A 20 -0.261 -7.968 4.411 1.00 0.00 N ATOM 281 CA CYS A 20 0.802 -6.938 4.251 1.00 0.00 C ATOM 282 C CYS A 20 1.928 -7.211 5.246 1.00 0.00 C ATOM 283 O CYS A 20 3.088 -6.988 4.965 1.00 0.00 O ATOM 284 CB CYS A 20 0.202 -5.562 4.529 1.00 0.00 C ATOM 285 SG CYS A 20 -1.368 -5.412 3.646 1.00 0.00 S ATOM 0 H CYS A 20 -1.136 -7.626 4.809 1.00 0.00 H new ATOM 0 HA CYS A 20 1.200 -6.971 3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.045 -5.429 5.600 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.890 -4.780 4.208 1.00 0.00 H new ATOM 290 N ARG A 21 1.589 -7.695 6.405 1.00 0.00 N ATOM 291 CA ARG A 21 2.631 -7.987 7.425 1.00 0.00 C ATOM 292 C ARG A 21 3.617 -8.997 6.839 1.00 0.00 C ATOM 293 O ARG A 21 4.817 -8.859 6.957 1.00 0.00 O ATOM 294 CB ARG A 21 1.953 -8.589 8.662 1.00 0.00 C ATOM 295 CG ARG A 21 2.905 -8.547 9.865 1.00 0.00 C ATOM 296 CD ARG A 21 3.921 -9.691 9.772 1.00 0.00 C ATOM 297 NE ARG A 21 4.565 -9.897 11.102 1.00 0.00 N ATOM 298 CZ ARG A 21 3.994 -10.657 11.998 1.00 0.00 C ATOM 299 NH1 ARG A 21 2.874 -11.266 11.720 1.00 0.00 N ATOM 300 NH2 ARG A 21 4.549 -10.818 13.167 1.00 0.00 N ATOM 0 H ARG A 21 0.632 -7.902 6.691 1.00 0.00 H new ATOM 0 HA ARG A 21 3.160 -7.076 7.704 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.042 -8.036 8.891 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.658 -9.619 8.459 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.425 -7.590 9.894 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.337 -8.629 10.792 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.424 -10.607 9.451 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.677 -9.459 9.022 1.00 0.00 H new ATOM 0 HE ARG A 21 5.454 -9.443 11.312 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.444 -11.149 10.803 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.429 -11.859 12.420 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.430 -10.350 13.382 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.103 -11.412 13.866 1.00 0.00 H new ATOM 314 N ARG A 22 3.108 -10.006 6.191 1.00 0.00 N ATOM 315 CA ARG A 22 3.993 -11.030 5.579 1.00 0.00 C ATOM 316 C ARG A 22 4.771 -10.414 4.418 1.00 0.00 C ATOM 317 O ARG A 22 5.970 -10.573 4.300 1.00 0.00 O ATOM 318 CB ARG A 22 3.129 -12.177 5.063 1.00 0.00 C ATOM 319 CG ARG A 22 3.813 -12.829 3.866 1.00 0.00 C ATOM 320 CD ARG A 22 3.130 -14.157 3.551 1.00 0.00 C ATOM 321 NE ARG A 22 3.751 -14.750 2.338 1.00 0.00 N ATOM 322 CZ ARG A 22 3.398 -14.326 1.158 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.511 -13.377 1.046 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.936 -14.848 0.088 1.00 0.00 N ATOM 0 H ARG A 22 2.109 -10.165 6.059 1.00 0.00 H new ATOM 0 HA ARG A 22 4.700 -11.399 6.322 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.973 -12.913 5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.146 -11.805 4.776 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.763 -12.168 3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.869 -12.993 4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.228 -14.839 4.395 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.063 -14.002 3.389 1.00 0.00 H new ATOM 0 HE ARG A 22 4.451 -15.486 2.429 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.094 -12.967 1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.234 -13.044 0.122 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.633 -15.588 0.176 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.659 -14.516 -0.836 1.00 0.00 H new ATOM 338 N SER A 23 4.097 -9.711 3.557 1.00 0.00 N ATOM 339 CA SER A 23 4.792 -9.080 2.405 1.00 0.00 C ATOM 340 C SER A 23 5.763 -8.016 2.920 1.00 0.00 C ATOM 341 O SER A 23 6.825 -7.812 2.371 1.00 0.00 O ATOM 342 CB SER A 23 3.754 -8.424 1.497 1.00 0.00 C ATOM 343 OG SER A 23 3.143 -7.345 2.191 1.00 0.00 O ATOM 0 H SER A 23 3.092 -9.545 3.601 1.00 0.00 H new ATOM 0 HA SER A 23 5.345 -9.836 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.228 -8.063 0.584 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.001 -9.153 1.199 1.00 0.00 H new ATOM 0 HG SER A 23 3.185 -7.511 3.156 1.00 0.00 H new ATOM 349 N LEU A 24 5.397 -7.337 3.974 1.00 0.00 N ATOM 350 CA LEU A 24 6.290 -6.281 4.529 1.00 0.00 C ATOM 351 C LEU A 24 7.583 -6.911 5.045 1.00 0.00 C ATOM 352 O LEU A 24 8.669 -6.492 4.703 1.00 0.00 O ATOM 353 CB LEU A 24 5.581 -5.582 5.688 1.00 0.00 C ATOM 354 CG LEU A 24 6.488 -4.491 6.266 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.530 -3.293 5.317 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.943 -4.046 7.623 1.00 0.00 C ATOM 0 H LEU A 24 4.518 -7.469 4.474 1.00 0.00 H new ATOM 0 HA LEU A 24 6.525 -5.562 3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.644 -5.144 5.343 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.328 -6.306 6.462 1.00 0.00 H new ATOM 0 HG LEU A 24 7.496 -4.888 6.387 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.177 -2.521 5.734 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.920 -3.609 4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.524 -2.894 5.190 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.587 -3.270 8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.934 -3.653 7.499 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.919 -4.898 8.303 1.00 0.00 H new ATOM 368 N ARG A 25 7.475 -7.915 5.869 1.00 0.00 N ATOM 369 CA ARG A 25 8.700 -8.565 6.407 1.00 0.00 C ATOM 370 C ARG A 25 9.450 -9.237 5.261 1.00 0.00 C ATOM 371 O ARG A 25 10.643 -9.453 5.322 1.00 0.00 O ATOM 372 CB ARG A 25 8.319 -9.605 7.462 1.00 0.00 C ATOM 373 CG ARG A 25 7.501 -10.719 6.812 1.00 0.00 C ATOM 374 CD ARG A 25 6.964 -11.657 7.894 1.00 0.00 C ATOM 375 NE ARG A 25 6.301 -12.826 7.248 1.00 0.00 N ATOM 376 CZ ARG A 25 5.284 -13.405 7.827 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.850 -12.970 8.980 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.702 -14.422 7.253 1.00 0.00 N ATOM 0 H ARG A 25 6.593 -8.312 6.192 1.00 0.00 H new ATOM 0 HA ARG A 25 9.339 -7.814 6.872 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.217 -10.019 7.920 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.743 -9.135 8.259 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.675 -10.293 6.243 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.120 -11.275 6.108 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.778 -11.995 8.535 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.255 -11.128 8.531 1.00 0.00 H new ATOM 0 HE ARG A 25 6.643 -13.174 6.352 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.306 -12.176 9.430 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.055 -13.424 9.430 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.042 -14.763 6.354 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.907 -14.876 7.704 1.00 0.00 H new ATOM 392 N ASN A 26 8.755 -9.565 4.209 1.00 0.00 N ATOM 393 CA ASN A 26 9.419 -10.218 3.051 1.00 0.00 C ATOM 394 C ASN A 26 10.163 -9.166 2.230 1.00 0.00 C ATOM 395 O ASN A 26 10.803 -9.472 1.243 1.00 0.00 O ATOM 396 CB ASN A 26 8.356 -10.884 2.178 1.00 0.00 C ATOM 397 CG ASN A 26 7.754 -12.073 2.928 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.380 -12.629 3.808 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.557 -12.486 2.620 1.00 0.00 N ATOM 0 H ASN A 26 7.753 -9.408 4.102 1.00 0.00 H new ATOM 0 HA ASN A 26 10.127 -10.966 3.407 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.575 -10.166 1.925 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.798 -11.218 1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.146 -13.276 3.118 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.031 -12.019 1.881 1.00 0.00 H new ATOM 406 N GLY A 27 10.089 -7.930 2.632 1.00 0.00 N ATOM 407 CA GLY A 27 10.793 -6.856 1.877 1.00 0.00 C ATOM 408 C GLY A 27 9.972 -6.487 0.643 1.00 0.00 C ATOM 409 O GLY A 27 10.485 -5.959 -0.324 1.00 0.00 O ATOM 0 H GLY A 27 9.571 -7.615 3.452 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.932 -5.980 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.786 -7.195 1.580 1.00 0.00 H new ATOM 413 N ASP A 28 8.700 -6.768 0.668 1.00 0.00 N ATOM 414 CA ASP A 28 7.838 -6.440 -0.501 1.00 0.00 C ATOM 415 C ASP A 28 7.871 -4.933 -0.759 1.00 0.00 C ATOM 416 O ASP A 28 7.939 -4.488 -1.889 1.00 0.00 O ATOM 417 CB ASP A 28 6.403 -6.882 -0.211 1.00 0.00 C ATOM 418 CG ASP A 28 5.539 -6.652 -1.450 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.590 -5.558 -1.985 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.838 -7.571 -1.839 1.00 0.00 O ATOM 0 H ASP A 28 8.218 -7.212 1.450 1.00 0.00 H new ATOM 0 HA ASP A 28 8.208 -6.961 -1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.385 -7.936 0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.002 -6.322 0.634 1.00 0.00 H new ATOM 425 N CYS A 29 7.829 -4.140 0.276 1.00 0.00 N ATOM 426 CA CYS A 29 7.865 -2.664 0.078 1.00 0.00 C ATOM 427 C CYS A 29 9.208 -2.281 -0.539 1.00 0.00 C ATOM 428 O CYS A 29 9.364 -1.222 -1.114 1.00 0.00 O ATOM 429 CB CYS A 29 7.712 -1.959 1.427 1.00 0.00 C ATOM 430 SG CYS A 29 6.282 -2.630 2.312 1.00 0.00 S ATOM 0 H CYS A 29 7.772 -4.449 1.246 1.00 0.00 H new ATOM 0 HA CYS A 29 7.050 -2.363 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.615 -2.093 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.587 -0.887 1.275 1.00 0.00 H new ATOM 435 N ASP A 30 10.187 -3.136 -0.409 1.00 0.00 N ATOM 436 CA ASP A 30 11.533 -2.829 -0.969 1.00 0.00 C ATOM 437 C ASP A 30 11.687 -3.471 -2.349 1.00 0.00 C ATOM 438 O ASP A 30 12.725 -3.380 -2.974 1.00 0.00 O ATOM 439 CB ASP A 30 12.598 -3.385 -0.027 1.00 0.00 C ATOM 440 CG ASP A 30 12.558 -2.606 1.287 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.924 -1.564 1.315 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.159 -3.066 2.244 1.00 0.00 O ATOM 0 H ASP A 30 10.111 -4.037 0.063 1.00 0.00 H new ATOM 0 HA ASP A 30 11.648 -1.750 -1.068 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.420 -4.444 0.158 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.584 -3.302 -0.484 1.00 0.00 H new ATOM 447 N ASN A 31 10.666 -4.120 -2.830 1.00 0.00 N ATOM 448 CA ASN A 31 10.756 -4.765 -4.164 1.00 0.00 C ATOM 449 C ASN A 31 10.071 -3.873 -5.201 1.00 0.00 C ATOM 450 O ASN A 31 8.876 -3.672 -5.164 1.00 0.00 O ATOM 451 CB ASN A 31 10.051 -6.121 -4.097 1.00 0.00 C ATOM 452 CG ASN A 31 10.381 -6.947 -5.339 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.078 -6.492 -6.222 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.903 -8.156 -5.438 1.00 0.00 N ATOM 0 H ASN A 31 9.771 -4.231 -2.354 1.00 0.00 H new ATOM 0 HA ASN A 31 11.799 -4.906 -4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.363 -6.658 -3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.973 -5.976 -4.023 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.115 -8.722 -6.259 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.317 -8.535 -4.694 1.00 0.00 H new ATOM 461 N ASP A 32 10.822 -3.332 -6.123 1.00 0.00 N ATOM 462 CA ASP A 32 10.211 -2.448 -7.158 1.00 0.00 C ATOM 463 C ASP A 32 9.099 -3.208 -7.874 1.00 0.00 C ATOM 464 O ASP A 32 8.103 -2.644 -8.283 1.00 0.00 O ATOM 465 CB ASP A 32 11.279 -2.029 -8.170 1.00 0.00 C ATOM 466 CG ASP A 32 12.275 -1.085 -7.495 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.023 -0.702 -6.367 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.273 -0.764 -8.118 1.00 0.00 O ATOM 0 H ASP A 32 11.830 -3.464 -6.204 1.00 0.00 H new ATOM 0 HA ASP A 32 9.799 -1.558 -6.682 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.797 -2.908 -8.554 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.814 -1.535 -9.023 1.00 0.00 H new ATOM 473 N ASP A 33 9.272 -4.486 -8.032 1.00 0.00 N ATOM 474 CA ASP A 33 8.250 -5.307 -8.719 1.00 0.00 C ATOM 475 C ASP A 33 6.970 -5.378 -7.883 1.00 0.00 C ATOM 476 O ASP A 33 5.901 -5.632 -8.398 1.00 0.00 O ATOM 477 CB ASP A 33 8.812 -6.713 -8.906 1.00 0.00 C ATOM 478 CG ASP A 33 9.921 -6.680 -9.957 1.00 0.00 C ATOM 479 OD1 ASP A 33 10.078 -5.650 -10.592 1.00 0.00 O ATOM 480 OD2 ASP A 33 10.594 -7.686 -10.111 1.00 0.00 O ATOM 0 H ASP A 33 10.091 -5.002 -7.709 1.00 0.00 H new ATOM 0 HA ASP A 33 8.008 -4.858 -9.683 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.203 -7.089 -7.961 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.021 -7.395 -9.218 1.00 0.00 H new ATOM 485 N LYS A 34 7.069 -5.172 -6.597 1.00 0.00 N ATOM 486 CA LYS A 34 5.851 -5.250 -5.741 1.00 0.00 C ATOM 487 C LYS A 34 5.504 -3.862 -5.207 1.00 0.00 C ATOM 488 O LYS A 34 4.532 -3.688 -4.501 1.00 0.00 O ATOM 489 CB LYS A 34 6.119 -6.185 -4.567 1.00 0.00 C ATOM 490 CG LYS A 34 6.728 -7.487 -5.089 1.00 0.00 C ATOM 491 CD LYS A 34 6.660 -8.554 -3.996 1.00 0.00 C ATOM 492 CE LYS A 34 7.378 -9.821 -4.469 1.00 0.00 C ATOM 493 NZ LYS A 34 6.471 -10.993 -4.302 1.00 0.00 N ATOM 0 H LYS A 34 7.935 -4.954 -6.105 1.00 0.00 H new ATOM 0 HA LYS A 34 5.018 -5.628 -6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.797 -5.711 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.192 -6.392 -4.033 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.190 -7.824 -5.975 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.763 -7.323 -5.388 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.122 -8.182 -3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.620 -8.780 -3.759 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.670 -9.719 -5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.293 -9.970 -3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.956 -11.856 -4.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.214 -11.093 -3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.610 -10.849 -4.868 1.00 0.00 H new ATOM 507 N LEU A 35 6.285 -2.875 -5.536 1.00 0.00 N ATOM 508 CA LEU A 35 5.983 -1.509 -5.039 1.00 0.00 C ATOM 509 C LEU A 35 4.590 -1.097 -5.504 1.00 0.00 C ATOM 510 O LEU A 35 3.808 -0.560 -4.745 1.00 0.00 O ATOM 511 CB LEU A 35 7.016 -0.523 -5.584 1.00 0.00 C ATOM 512 CG LEU A 35 8.258 -0.517 -4.690 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.297 0.433 -5.281 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.877 -0.031 -3.292 1.00 0.00 C ATOM 0 H LEU A 35 7.115 -2.954 -6.124 1.00 0.00 H new ATOM 0 HA LEU A 35 6.020 -1.504 -3.950 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.292 -0.799 -6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.586 0.478 -5.630 1.00 0.00 H new ATOM 0 HG LEU A 35 8.668 -1.525 -4.629 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.184 0.441 -4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.569 0.098 -6.282 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.881 1.439 -5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.761 -0.027 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.471 0.978 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.127 -0.698 -2.867 1.00 0.00 H new ATOM 526 N LEU A 36 4.265 -1.353 -6.740 1.00 0.00 N ATOM 527 CA LEU A 36 2.913 -0.985 -7.234 1.00 0.00 C ATOM 528 C LEU A 36 1.873 -1.828 -6.503 1.00 0.00 C ATOM 529 O LEU A 36 0.824 -1.350 -6.124 1.00 0.00 O ATOM 530 CB LEU A 36 2.820 -1.242 -8.739 1.00 0.00 C ATOM 531 CG LEU A 36 1.460 -0.763 -9.253 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.636 -0.090 -10.615 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.515 -1.959 -9.396 1.00 0.00 C ATOM 0 H LEU A 36 4.875 -1.799 -7.425 1.00 0.00 H new ATOM 0 HA LEU A 36 2.730 0.073 -7.046 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.623 -0.719 -9.259 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.946 -2.305 -8.946 1.00 0.00 H new ATOM 0 HG LEU A 36 1.038 -0.049 -8.545 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.667 0.251 -10.980 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.307 0.763 -10.515 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.060 -0.804 -11.322 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.453 -1.616 -9.762 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.937 -2.674 -10.102 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.387 -2.439 -8.426 1.00 0.00 H new ATOM 545 N GLU A 37 2.165 -3.082 -6.291 1.00 0.00 N ATOM 546 CA GLU A 37 1.197 -3.956 -5.577 1.00 0.00 C ATOM 547 C GLU A 37 0.978 -3.408 -4.167 1.00 0.00 C ATOM 548 O GLU A 37 -0.118 -3.414 -3.651 1.00 0.00 O ATOM 549 CB GLU A 37 1.770 -5.372 -5.484 1.00 0.00 C ATOM 550 CG GLU A 37 2.016 -5.921 -6.889 1.00 0.00 C ATOM 551 CD GLU A 37 0.695 -5.990 -7.657 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.342 -5.952 -7.016 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.742 -6.084 -8.873 1.00 0.00 O ATOM 0 H GLU A 37 3.031 -3.537 -6.581 1.00 0.00 H new ATOM 0 HA GLU A 37 0.250 -3.979 -6.117 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.702 -5.361 -4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.078 -6.020 -4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.723 -5.283 -7.420 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.464 -6.913 -6.829 1.00 0.00 H new ATOM 560 N MET A 38 2.021 -2.929 -3.543 1.00 0.00 N ATOM 561 CA MET A 38 1.884 -2.373 -2.169 1.00 0.00 C ATOM 562 C MET A 38 1.074 -1.078 -2.213 1.00 0.00 C ATOM 563 O MET A 38 0.148 -0.889 -1.449 1.00 0.00 O ATOM 564 CB MET A 38 3.275 -2.082 -1.619 1.00 0.00 C ATOM 565 CG MET A 38 3.985 -3.398 -1.300 1.00 0.00 C ATOM 566 SD MET A 38 3.114 -4.243 0.043 1.00 0.00 S ATOM 567 CE MET A 38 2.342 -5.534 -0.964 1.00 0.00 C ATOM 0 H MET A 38 2.965 -2.900 -3.929 1.00 0.00 H new ATOM 0 HA MET A 38 1.371 -3.092 -1.530 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.853 -1.512 -2.346 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.201 -1.470 -0.720 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.013 -4.033 -2.186 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.019 -3.206 -1.013 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.268 -5.546 -0.780 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.527 -5.332 -2.019 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.766 -6.503 -0.700 1.00 0.00 H new ATOM 577 N GLY A 39 1.404 -0.192 -3.108 1.00 0.00 N ATOM 578 CA GLY A 39 0.637 1.079 -3.203 1.00 0.00 C ATOM 579 C GLY A 39 -0.828 0.735 -3.451 1.00 0.00 C ATOM 580 O GLY A 39 -1.722 1.505 -3.163 1.00 0.00 O ATOM 0 H GLY A 39 2.169 -0.292 -3.776 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.742 1.656 -2.284 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.025 1.697 -4.013 1.00 0.00 H new ATOM 584 N TYR A 40 -1.068 -0.426 -3.994 1.00 0.00 N ATOM 585 CA TYR A 40 -2.460 -0.853 -4.284 1.00 0.00 C ATOM 586 C TYR A 40 -3.025 -1.666 -3.116 1.00 0.00 C ATOM 587 O TYR A 40 -4.100 -1.396 -2.622 1.00 0.00 O ATOM 588 CB TYR A 40 -2.456 -1.725 -5.541 1.00 0.00 C ATOM 589 CG TYR A 40 -3.840 -2.279 -5.771 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.235 -3.455 -5.123 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.725 -1.620 -6.630 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.517 -3.971 -5.334 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.008 -2.135 -6.842 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.404 -3.311 -6.193 1.00 0.00 C ATOM 595 OH TYR A 40 -7.670 -3.819 -6.400 1.00 0.00 O ATOM 0 H TYR A 40 -0.349 -1.103 -4.251 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.081 0.031 -4.432 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.139 -1.138 -6.403 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.740 -2.539 -5.430 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.550 -3.963 -4.461 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.418 -0.713 -7.130 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.823 -4.878 -4.835 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.692 -1.627 -7.505 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.157 -3.240 -7.023 1.00 0.00 H new ATOM 605 N TYR A 41 -2.320 -2.678 -2.687 1.00 0.00 N ATOM 606 CA TYR A 41 -2.832 -3.522 -1.574 1.00 0.00 C ATOM 607 C TYR A 41 -2.539 -2.879 -0.218 1.00 0.00 C ATOM 608 O TYR A 41 -3.434 -2.657 0.571 1.00 0.00 O ATOM 609 CB TYR A 41 -2.172 -4.901 -1.638 1.00 0.00 C ATOM 610 CG TYR A 41 -2.773 -5.694 -2.774 1.00 0.00 C ATOM 611 CD1 TYR A 41 -4.080 -6.173 -2.667 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.023 -5.954 -3.928 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.645 -6.913 -3.712 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.588 -6.695 -4.974 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.899 -7.176 -4.866 1.00 0.00 C ATOM 616 OH TYR A 41 -4.456 -7.907 -5.896 1.00 0.00 O ATOM 0 H TYR A 41 -1.412 -2.955 -3.060 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.912 -3.619 -1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.097 -4.795 -1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.316 -5.429 -0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.656 -5.972 -1.776 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.012 -5.584 -4.011 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.657 -7.281 -3.628 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.012 -6.896 -5.865 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.805 -7.997 -6.623 1.00 0.00 H new ATOM 626 N CYS A 42 -1.300 -2.593 0.075 1.00 0.00 N ATOM 627 CA CYS A 42 -0.988 -1.992 1.400 1.00 0.00 C ATOM 628 C CYS A 42 -0.145 -0.729 1.242 1.00 0.00 C ATOM 629 O CYS A 42 1.032 -0.725 1.539 1.00 0.00 O ATOM 630 CB CYS A 42 -0.228 -3.011 2.240 1.00 0.00 C ATOM 631 SG CYS A 42 -0.833 -4.668 1.851 1.00 0.00 S ATOM 0 H CYS A 42 -0.500 -2.748 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.922 -1.720 1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.841 -2.944 2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.364 -2.800 3.301 1.00 0.00 H new ATOM 636 N PRO A 43 -0.749 0.340 0.799 1.00 0.00 N ATOM 637 CA PRO A 43 -0.044 1.640 0.624 1.00 0.00 C ATOM 638 C PRO A 43 0.421 2.197 1.970 1.00 0.00 C ATOM 639 O PRO A 43 1.436 2.854 2.070 1.00 0.00 O ATOM 640 CB PRO A 43 -1.102 2.556 -0.003 1.00 0.00 C ATOM 641 CG PRO A 43 -2.412 1.940 0.354 1.00 0.00 C ATOM 642 CD PRO A 43 -2.168 0.435 0.420 1.00 0.00 C ATOM 0 HA PRO A 43 0.852 1.548 0.010 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.025 3.571 0.386 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.978 2.619 -1.084 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.773 2.319 1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.171 2.179 -0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.814 -0.046 1.155 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.362 -0.047 -0.538 1.00 0.00 H new ATOM 650 N VAL A 44 -0.327 1.933 3.007 1.00 0.00 N ATOM 651 CA VAL A 44 0.058 2.435 4.353 1.00 0.00 C ATOM 652 C VAL A 44 1.135 1.526 4.955 1.00 0.00 C ATOM 653 O VAL A 44 2.110 1.986 5.515 1.00 0.00 O ATOM 654 CB VAL A 44 -1.171 2.437 5.259 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.776 2.933 6.650 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.237 3.361 4.666 1.00 0.00 C ATOM 0 H VAL A 44 -1.190 1.390 2.978 1.00 0.00 H new ATOM 0 HA VAL A 44 0.451 3.448 4.265 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.571 1.426 5.336 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.652 2.935 7.298 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.016 2.273 7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.377 3.945 6.576 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.116 3.364 5.311 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.839 4.373 4.589 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.516 3.005 3.674 1.00 0.00 H new ATOM 666 N THR A 45 0.963 0.233 4.848 1.00 0.00 N ATOM 667 CA THR A 45 1.970 -0.709 5.424 1.00 0.00 C ATOM 668 C THR A 45 3.355 -0.424 4.845 1.00 0.00 C ATOM 669 O THR A 45 4.354 -0.516 5.532 1.00 0.00 O ATOM 670 CB THR A 45 1.580 -2.150 5.084 1.00 0.00 C ATOM 671 OG1 THR A 45 0.265 -2.413 5.553 1.00 0.00 O ATOM 672 CG2 THR A 45 2.566 -3.116 5.744 1.00 0.00 C ATOM 0 H THR A 45 0.169 -0.211 4.387 1.00 0.00 H new ATOM 0 HA THR A 45 1.994 -0.573 6.505 1.00 0.00 H new ATOM 0 HB THR A 45 1.609 -2.287 4.003 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.262 -3.246 6.069 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.288 -4.142 5.502 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.572 -2.916 5.376 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.541 -2.979 6.825 1.00 0.00 H new ATOM 680 N CYS A 46 3.433 -0.096 3.586 1.00 0.00 N ATOM 681 CA CYS A 46 4.765 0.165 2.976 1.00 0.00 C ATOM 682 C CYS A 46 5.176 1.627 3.192 1.00 0.00 C ATOM 683 O CYS A 46 6.290 2.010 2.898 1.00 0.00 O ATOM 684 CB CYS A 46 4.717 -0.167 1.486 1.00 0.00 C ATOM 685 SG CYS A 46 4.680 -1.965 1.274 1.00 0.00 S ATOM 0 H CYS A 46 2.637 0.002 2.956 1.00 0.00 H new ATOM 0 HA CYS A 46 5.510 -0.469 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.835 0.283 1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.587 0.253 0.980 1.00 0.00 H new ATOM 690 N GLY A 47 4.308 2.434 3.739 1.00 0.00 N ATOM 691 CA GLY A 47 4.679 3.854 4.016 1.00 0.00 C ATOM 692 C GLY A 47 4.583 4.735 2.763 1.00 0.00 C ATOM 693 O GLY A 47 5.346 5.668 2.605 1.00 0.00 O ATOM 0 H GLY A 47 3.359 2.173 4.006 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.024 4.254 4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.696 3.892 4.407 1.00 0.00 H new ATOM 697 N PHE A 48 3.645 4.490 1.892 1.00 0.00 N ATOM 698 CA PHE A 48 3.516 5.367 0.693 1.00 0.00 C ATOM 699 C PHE A 48 2.327 6.285 0.909 1.00 0.00 C ATOM 700 O PHE A 48 2.162 7.287 0.243 1.00 0.00 O ATOM 701 CB PHE A 48 3.249 4.528 -0.554 1.00 0.00 C ATOM 702 CG PHE A 48 4.302 3.464 -0.702 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.653 3.768 -0.499 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.918 2.168 -1.047 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.620 2.768 -0.642 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.884 1.170 -1.191 1.00 0.00 C ATOM 707 CZ PHE A 48 6.234 1.469 -0.989 1.00 0.00 C ATOM 0 H PHE A 48 2.968 3.729 1.955 1.00 0.00 H new ATOM 0 HA PHE A 48 4.439 5.931 0.556 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.264 4.067 -0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.242 5.168 -1.437 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.948 4.772 -0.233 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.875 1.937 -1.203 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.663 2.998 -0.485 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.588 0.167 -1.459 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.980 0.696 -1.101 1.00 0.00 H new ATOM 717 N CYS A 49 1.493 5.937 1.841 1.00 0.00 N ATOM 718 CA CYS A 49 0.300 6.767 2.118 1.00 0.00 C ATOM 719 C CYS A 49 0.024 6.771 3.621 1.00 0.00 C ATOM 720 O CYS A 49 0.689 6.099 4.386 1.00 0.00 O ATOM 721 CB CYS A 49 -0.895 6.185 1.367 1.00 0.00 C ATOM 722 SG CYS A 49 -2.072 7.506 0.986 1.00 0.00 S ATOM 0 H CYS A 49 1.589 5.107 2.426 1.00 0.00 H new ATOM 0 HA CYS A 49 0.471 7.791 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.561 5.705 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.378 5.416 1.971 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.088 7.010 0.345 1.00 0.00 H new